N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

C22H34F3N3O3 — CID 53322189

IUPACN-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O.C2HF3O2/c1-2-20(24)23(14-7-6-13-21)19-11-16-22(17-12-19)15-10-18-8-4-3-5-9-18;3-2(4,5)1(6)7/h3-5,8-9,19H,2,6-7,10-17,21H2,1H3;(H,6,7)
InChIKeyRNDBBJIDKNQGHF-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.30
Rot. Bonds9

About N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53322189) has the molecular formula C22H34F3N3O3 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53322189
Molecular FormulaC22H34F3N3O3
Molecular Weight445.53 g/mol
Exact Mass445.26
IUPAC NameN-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O.C2HF3O2/c1-2-20(24)23(14-7-6-13-21)19-11-16-22(17-12-19)15-10-18-8-4-3-5-9-18;3-2(4,5)1(6)7/h3-5,8-9,19H,2,6-7,10-17,21H2,1H3;(H,6,7)
InChIKeyRNDBBJIDKNQGHF-UHFFFAOYSA-N
XLogP3.30
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53322189) is N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(CCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RNDBBJIDKNQGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.C2HF3O2/c1-2-20(24)23(14-7-6-13-21)19-11-16-22(17-12-19)15-10-18-8-4-3-5-9-18;3-2(4,5)1(6)7/h3-5,8-9,19H,2,6-7,10-17,21H2,1H3;(H,6,7).
What are the key properties of N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53322189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).